GENERAL INFO

Title: 000027393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.637028004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 0.5110 -0.8548 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9560 -122.9120 -137.2624 2.2343 -22.5388 9.4047

JOB |

Energies

Energy Value Units
SCF Done: -972.637008327 Eh
Zero-point correction 0.330915 Eh
Thermal correction to Energy 0.351795 Eh
Thermal correction to Enthalpy 0.352739 Eh
Thermal correction to Gibbs Free Energy 0.274617 Eh
Sum of electronic and zero-point Energies -972.306093 Eh
Sum of electronic and thermal Energies -972.285214 Eh
Sum of electronic and thermal Enthalpies -972.284270 Eh
Sum of electronic and thermal Free Energies -972.362392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6283 -0.4072 0.9099 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6923 -121.1491 -139.4542 -0.0206 22.5101 7.4899

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